Using the PLUMED plugin with OpenMM

[Joe Napoli]

Hello, I have come across the PLUMED plugin for OpenMM on the web and would like to use it in order to avoid Amber. Is there documentation somewhere for using the plugin?

Thank you!

Joe

[Peter Eastman]

The installation instructions are at https://github.com/peastman/openmm-plumed. As far as using it, there's very little to say, and the usage is documented in the header file at https://github.com/peastman/openmm-plum ... medForce.h. You create a PlumedForce object, passing the Plumed script to the constructor as a string. That's it.

Peter

[Joe Napoli]

Ah, perfect, sorry I missed that. Thanks, Peter!

-Joe

[Joe Napoli]

Hi Peter,

Can this be done within a Python script?

Thanks,
Joe